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Curcumenol
CAS: 19431-84-6 | C15H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19431-84-6
Molecular Formula:
C15H22O2
Molecular Mass:
234.34 g/mol
Names and Synonyms:
Curcumenol
6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)-
5β-Guaia-7(11),9-dien-8α-ol, 5,8-epoxy-
6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, [3S-(3α,3aα,6α,8aβ)]-
(3S,3aS,6R,8aS)-1,2,3,4,5,8a-Hexahydro-3,8-dimethyl-5-(1-methylethylidene)-6H-3a,6-epoxyazulen-6-ol
(+)-Curcumenol
Curcumenol
Curcumenol, (+)-
Identifiers:
SMILES:
CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13
InChI:
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
Key Properties
Melting Point
113-115 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.161979944 g/mol | RDKit | |
| Canonical SMILES | OC12OC3(CC1=C(C)C)C(C(=C2)C)CCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISFMXVMWEWLJGJ-NZBPQXDJSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Curcumenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.1765000000000017 | RDKit |
| Molar Refractivity | 67.40180000000004 | RDKit |
